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Molecular Switches of the LD-CISSS Type Based on Ni(II) Azomethine Bis-Chelate Complexes. Quantum Chemical Modeling

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Abstract

(DFT/B3LYP/6-311++G(d,p)) calculations were performed to study Ni(II) azomethine bis-chelates with photoactive moieties (imidazole and benzimidazole derivatives of azo compounds, azomethines, and stilbenes) exhibiting the behavior of molecular magnetic switches by the light-driven coordination-induced spin state switching (LD-CISSS) mechanism. The structural and energy characteristics of the complexes favorable to or restricting the applicability of these complexes as molecular switches were determined.

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Funding

The study was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of the state assignment in scientific activity (project no. FENW-2023-0017).

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Authors and Affiliations

  1. Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia

    N. N. Kharabayev, A. G. Starikov & V. I. Minkin

Authors
  1. N. N. Kharabayev
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  2. A. G. Starikov
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  3. V. I. Minkin
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Correspondence to N. N. Kharabayev.

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The authors of this work declare that they have no conflicts of interest.

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Translated by Z. Svitanko

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Kharabayev, N.N., Starikov, A.G. & Minkin, V.I. Molecular Switches of the LD-CISSS Type Based on Ni(II) Azomethine Bis-Chelate Complexes. Quantum Chemical Modeling. Russ J Coord Chem 49, 496–502 (2023). https://doi.org/10.1134/S1070328423700628

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  • DOI: https://doi.org/10.1134/S1070328423700628

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